REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b11_1_D DATA FIRST_RESID 796 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAWGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 796 T HA 0.000 nan 4.350 nan 0.000 0.228 796 T C 0.000 174.728 174.700 0.046 0.000 1.109 796 T CA 0.000 62.139 62.100 0.064 0.000 1.349 796 T CB 0.000 68.981 68.868 0.189 0.000 0.612 797 E N 1.010 121.268 120.200 0.097 0.000 2.107 797 E HA 0.134 4.483 4.350 -0.000 0.000 0.191 797 E C 0.679 177.337 176.600 0.098 0.000 0.982 797 E CA 0.617 57.066 56.400 0.081 0.000 0.809 797 E CB -0.442 29.311 29.700 0.088 0.000 0.756 797 E HN 0.628 nan 8.360 nan 0.000 0.459 798 F N 0.853 120.807 119.950 0.006 0.000 2.389 798 F HA 0.401 4.928 4.527 -0.000 0.000 0.337 798 F C 0.776 176.576 175.800 -0.001 0.000 1.112 798 F CA -1.062 56.943 58.000 0.008 0.000 1.192 798 F CB 1.008 40.015 39.000 0.012 0.000 1.185 798 F HN -0.283 nan 8.300 nan 0.000 0.552 799 K N 3.025 122.981 120.400 -0.740 0.000 3.237 799 K HA 0.731 5.051 4.320 -0.000 0.000 0.182 799 K C -0.929 174.933 176.600 -1.230 0.000 1.145 799 K CA 0.096 55.942 56.287 -0.735 0.000 1.470 799 K CB -0.137 32.164 32.500 -0.331 0.000 2.031 799 K HN 0.878 nan 8.250 nan 0.000 0.521 800 A N -0.580 121.862 122.820 -0.630 0.000 2.573 800 A HA 0.510 4.830 4.320 -0.000 0.000 0.312 800 A C -0.334 177.169 177.584 -0.136 0.000 1.041 800 A CA -0.088 51.736 52.037 -0.356 0.000 0.880 800 A CB 0.649 19.496 19.000 -0.255 0.000 1.249 800 A HN 0.556 nan 8.150 nan 0.000 0.385 801 G N -0.110 108.677 108.800 -0.020 0.000 3.211 801 G HA2 0.643 4.603 3.960 -0.000 0.000 0.167 801 G HA3 0.643 4.603 3.960 -0.000 0.000 0.167 801 G C 0.027 174.944 174.900 0.028 0.000 1.212 801 G CA 0.352 45.454 45.100 0.004 0.000 0.928 801 G HN 1.562 nan 8.290 nan 0.000 0.607 802 S N -0.042 115.680 115.700 0.036 0.000 2.474 802 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 802 S C 1.325 175.964 174.600 0.064 0.000 1.227 802 S CA 0.303 58.526 58.200 0.038 0.000 1.050 802 S CB 0.903 64.118 63.200 0.024 0.000 0.939 802 S HN 1.017 nan 8.310 nan 0.000 0.490 803 A N 4.980 127.847 122.820 0.078 0.000 2.119 803 A HA 0.071 4.390 4.320 -0.000 0.000 0.216 803 A C 1.976 179.616 177.584 0.093 0.000 1.152 803 A CA 1.148 53.267 52.037 0.138 0.000 0.708 803 A CB -0.308 18.782 19.000 0.149 0.000 0.805 803 A HN 0.751 nan 8.150 nan 0.000 0.460 804 K N 0.616 121.037 120.400 0.035 0.000 2.067 804 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 804 K C 1.945 178.513 176.600 -0.053 0.000 1.048 804 K CA 1.543 57.822 56.287 -0.014 0.000 0.954 804 K CB -0.261 32.239 32.500 0.001 0.000 0.737 804 K HN 0.206 nan 8.250 nan 0.000 0.444 805 K N -0.081 120.308 120.400 -0.019 0.000 2.147 805 K HA -0.054 4.265 4.320 -0.000 0.000 0.205 805 K C 1.851 178.433 176.600 -0.030 0.000 1.049 805 K CA 1.514 57.791 56.287 -0.016 0.000 0.936 805 K CB -0.425 32.080 32.500 0.009 0.000 0.722 805 K HN 0.363 nan 8.250 nan 0.000 0.446 806 G N 0.127 108.913 108.800 -0.024 0.000 2.484 806 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 806 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 806 G C 1.508 176.236 174.900 -0.287 0.000 1.130 806 G CA 0.771 45.862 45.100 -0.015 0.000 0.784 806 G HN 0.385 nan 8.290 nan 0.000 0.543 807 A N 1.103 123.599 122.820 -0.540 0.000 1.872 807 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 807 A C 2.648 180.002 177.584 -0.383 0.000 1.187 807 A CA 2.454 53.907 52.037 -0.974 0.000 0.614 807 A CB -1.081 17.532 19.000 -0.646 0.000 0.826 807 A HN 0.472 nan 8.150 nan 0.000 0.442 808 T N -2.426 112.014 114.554 -0.190 0.000 2.962 808 T HA -0.047 4.302 4.350 -0.000 0.000 0.270 808 T C 1.569 176.249 174.700 -0.033 0.000 1.088 808 T CA 1.395 63.448 62.100 -0.078 0.000 1.127 808 T CB -0.248 68.593 68.868 -0.046 0.000 0.883 808 T HN 0.065 nan 8.240 nan 0.000 0.493 809 L N -0.409 120.798 121.223 -0.026 0.000 2.131 809 L HA 0.359 4.699 4.340 -0.000 0.000 0.206 809 L C 2.054 178.952 176.870 0.047 0.000 1.087 809 L CA 0.928 55.788 54.840 0.033 0.000 0.767 809 L CB -1.015 41.081 42.059 0.062 0.000 0.917 809 L HN 0.320 nan 8.230 nan 0.000 0.441 810 F N 0.041 119.929 119.950 -0.104 0.000 2.187 810 F HA -0.125 4.402 4.527 -0.001 0.000 0.295 810 F C 2.347 178.122 175.800 -0.043 0.000 1.091 810 F CA 1.325 59.290 58.000 -0.059 0.000 1.308 810 F CB -0.014 38.981 39.000 -0.008 0.000 1.030 810 F HN -0.079 nan 8.300 nan 0.000 0.487 811 K N -0.562 119.910 120.400 0.120 0.000 2.063 811 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 811 K C 1.991 178.586 176.600 -0.008 0.000 1.048 811 K CA 2.054 58.381 56.287 0.068 0.000 0.928 811 K CB -0.528 31.996 32.500 0.040 0.000 0.713 811 K HN 0.437 nan 8.250 nan 0.000 0.442 812 T N -1.955 112.591 114.554 -0.013 0.000 3.044 812 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 812 T C 1.697 176.397 174.700 -0.000 0.000 1.073 812 T CA 0.085 62.182 62.100 -0.005 0.000 1.125 812 T CB 0.174 69.049 68.868 0.012 0.000 0.908 812 T HN 0.103 nan 8.240 nan 0.000 0.480 813 R N -0.679 119.809 120.500 -0.020 0.000 2.373 813 R HA 0.388 4.728 4.340 -0.000 0.000 0.221 813 R C 1.064 177.248 176.300 -0.194 0.000 0.893 813 R CA 0.349 56.477 56.100 0.047 0.000 1.049 813 R CB 0.314 30.762 30.300 0.247 0.000 1.119 813 R HN 0.414 nan 8.270 nan 0.000 0.535 814 C N -0.712 118.312 119.300 -0.459 0.000 3.685 814 C HA 0.236 4.696 4.460 -0.000 0.000 0.513 814 C C 2.088 176.694 174.990 -0.639 0.000 1.448 814 C CA -0.494 58.100 59.018 -0.707 0.000 2.275 814 C CB -0.333 26.674 27.740 -1.222 0.000 3.373 814 C HN 0.330 nan 8.230 nan 0.000 0.627 815 L N 1.651 122.526 121.223 -0.580 0.000 2.189 815 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 815 L C 2.076 178.882 176.870 -0.106 0.000 1.097 815 L CA 1.771 56.488 54.840 -0.205 0.000 0.764 815 L CB -0.249 41.807 42.059 -0.005 0.000 0.900 815 L HN 0.469 nan 8.230 nan 0.000 0.436 816 Q N -2.139 117.586 119.800 -0.126 0.000 2.488 816 Q HA -0.091 4.248 4.340 -0.000 0.000 0.211 816 Q C 1.649 177.578 176.000 -0.119 0.000 0.967 816 Q CA 0.824 56.576 55.803 -0.085 0.000 0.926 816 Q CB -0.013 28.689 28.738 -0.060 0.000 0.992 816 Q HN 0.469 nan 8.270 nan 0.000 0.506 817 C N -1.895 117.282 119.300 -0.205 0.000 3.685 817 C HA 0.258 4.718 4.460 -0.000 0.000 0.513 817 C C 0.122 174.812 174.990 -0.500 0.000 1.448 817 C CA -0.332 58.475 59.018 -0.351 0.000 2.275 817 C CB 0.348 27.807 27.740 -0.469 0.000 3.373 817 C HN 0.408 nan 8.230 nan 0.000 0.627 818 H N 0.203 119.196 119.070 -0.127 0.000 2.690 818 H HA 0.488 5.044 4.556 -0.000 0.000 0.368 818 H C -0.870 174.539 175.328 0.136 0.000 1.150 818 H CA 0.224 56.253 56.048 -0.033 0.000 1.174 818 H CB 1.833 31.586 29.762 -0.015 0.000 1.684 818 H HN 0.039 nan 8.280 nan 0.000 0.538 819 T N 1.640 116.338 114.554 0.240 0.000 2.863 819 T HA 0.223 4.572 4.350 -0.000 0.000 0.285 819 T C 1.438 176.205 174.700 0.112 0.000 1.009 819 T CA -0.617 61.589 62.100 0.177 0.000 0.989 819 T CB 1.676 70.574 68.868 0.051 0.000 1.004 819 T HN 0.497 nan 8.240 nan 0.000 0.455 820 V N -0.920 119.011 119.914 0.029 0.000 3.431 820 V HA 0.226 4.346 4.120 -0.000 0.000 0.253 820 V C 0.899 177.003 176.094 0.017 0.000 1.184 820 V CA -0.111 62.135 62.300 -0.090 0.000 1.104 820 V CB -0.381 31.223 31.823 -0.364 0.000 0.799 820 V HN 0.793 nan 8.190 nan 0.000 0.462 821 E N 1.408 121.621 120.200 0.021 0.000 2.390 821 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 821 E C -0.279 176.291 176.600 -0.051 0.000 1.076 821 E CA -0.744 55.674 56.400 0.030 0.000 0.905 821 E CB 0.826 30.523 29.700 -0.006 0.000 0.984 821 E HN 0.097 nan 8.360 nan 0.000 0.427 822 K N 0.680 120.930 120.400 -0.250 0.000 2.484 822 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 822 K C 1.053 177.532 176.600 -0.201 0.000 1.013 822 K CA 1.212 57.220 56.287 -0.464 0.000 1.029 822 K CB 0.137 32.303 32.500 -0.556 0.000 0.902 822 K HN 0.870 nan 8.250 nan 0.000 0.481 823 G N 2.633 111.343 108.800 -0.149 0.000 2.189 823 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 823 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 823 G C 0.643 175.518 174.900 -0.041 0.000 0.975 823 G CA 0.463 45.527 45.100 -0.059 0.000 0.644 823 G HN 0.905 nan 8.290 nan 0.000 0.537 824 G N 1.138 109.897 108.800 -0.069 0.000 2.391 824 G HA2 0.423 4.383 3.960 -0.000 0.000 0.234 824 G HA3 0.423 4.383 3.960 -0.000 0.000 0.234 824 G C -0.978 173.861 174.900 -0.103 0.000 1.284 824 G CA 0.276 45.338 45.100 -0.064 0.000 0.873 824 G HN 0.433 nan 8.290 nan 0.000 0.549 825 P HA 0.070 nan 4.420 nan 0.000 0.269 825 P C -0.776 176.468 177.300 -0.093 0.000 1.215 825 P CA -0.038 63.059 63.100 -0.005 0.000 0.780 825 P CB 0.683 32.405 31.700 0.037 0.000 0.898 826 H N 0.791 119.893 119.070 0.054 0.000 2.604 826 H HA 0.265 4.821 4.556 -0.000 0.000 0.306 826 H C 1.059 176.426 175.328 0.065 0.000 1.075 826 H CA -0.047 56.041 56.048 0.068 0.000 1.357 826 H CB 0.876 30.741 29.762 0.171 0.000 1.426 826 H HN 0.330 nan 8.280 nan 0.000 0.470 827 K N 1.602 122.056 120.400 0.091 0.000 3.860 827 K HA 0.143 4.463 4.320 -0.000 0.000 0.165 827 K C 1.285 177.927 176.600 0.071 0.000 1.146 827 K CA -0.121 56.193 56.287 0.045 0.000 1.673 827 K CB -0.023 32.459 32.500 -0.029 0.000 2.306 827 K HN 0.179 nan 8.250 nan 0.000 0.504 828 V N 0.684 120.590 119.914 -0.013 0.000 2.535 828 V HA 0.051 4.170 4.120 -0.000 0.000 0.246 828 V C 1.116 177.244 176.094 0.056 0.000 1.045 828 V CA 1.277 63.584 62.300 0.012 0.000 1.058 828 V CB -0.127 31.661 31.823 -0.058 0.000 0.689 828 V HN 0.577 nan 8.190 nan 0.000 0.461 829 G N -0.564 108.123 108.800 -0.188 0.000 2.568 829 G HA2 0.621 4.581 3.960 -0.000 0.000 0.313 829 G HA3 0.621 4.581 3.960 -0.000 0.000 0.313 829 G C -3.153 171.498 174.900 -0.414 0.000 1.227 829 G CA -1.586 43.280 45.100 -0.390 0.000 0.979 829 G HN 0.090 nan 8.290 nan 0.000 0.486 830 P HA 0.062 nan 4.420 nan 0.000 0.272 830 P C -0.218 177.029 177.300 -0.088 0.000 1.230 830 P CA -0.584 62.327 63.100 -0.316 0.000 0.788 830 P CB 0.595 32.102 31.700 -0.322 0.000 0.949 831 N N 2.148 120.656 118.700 -0.319 0.000 2.475 831 N HA 0.025 4.765 4.740 -0.000 0.000 0.267 831 N C 0.419 175.877 175.510 -0.088 0.000 1.169 831 N CA -0.050 52.856 53.050 -0.240 0.000 0.947 831 N CB 0.267 38.508 38.487 -0.410 0.000 1.061 831 N HN 0.352 nan 8.380 nan 0.000 0.466 832 L N 2.762 123.947 121.223 -0.064 0.000 2.645 832 L HA 0.049 4.389 4.340 -0.000 0.000 0.235 832 L C 1.196 177.985 176.870 -0.135 0.000 1.150 832 L CA -0.006 54.745 54.840 -0.147 0.000 0.911 832 L CB -0.766 41.152 42.059 -0.236 0.000 1.077 832 L HN 0.528 nan 8.230 nan 0.000 0.438 833 H N 1.113 120.112 119.070 -0.118 0.000 2.764 833 H HA 0.107 4.663 4.556 -0.000 0.000 0.341 833 H C 0.966 176.261 175.328 -0.054 0.000 1.072 833 H CA 1.058 57.052 56.048 -0.089 0.000 1.444 833 H CB 1.268 30.988 29.762 -0.070 0.000 1.458 833 H HN 0.320 nan 8.280 nan 0.000 0.572 834 G N 5.028 113.730 108.800 -0.163 0.000 2.221 834 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 834 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 834 G C 1.019 175.905 174.900 -0.024 0.000 1.041 834 G CA 0.533 45.630 45.100 -0.006 0.000 0.807 834 G HN 0.617 nan 8.290 nan 0.000 0.502 835 I N -0.662 119.817 120.570 -0.150 0.000 2.286 835 I HA 0.304 4.473 4.170 -0.000 0.000 0.245 835 I C 1.014 177.008 176.117 -0.206 0.000 1.104 835 I CA 0.249 61.394 61.300 -0.259 0.000 1.397 835 I CB -0.093 37.561 38.000 -0.577 0.000 1.072 835 I HN 0.143 nan 8.210 nan 0.000 0.417 836 F N 1.604 121.533 119.950 -0.036 0.000 2.438 836 F HA 0.479 5.006 4.527 -0.000 0.000 0.360 836 F C 1.370 177.181 175.800 0.018 0.000 1.118 836 F CA 0.221 58.220 58.000 -0.001 0.000 1.164 836 F CB 0.308 39.269 39.000 -0.064 0.000 1.131 836 F HN 0.199 nan 8.300 nan 0.000 0.527 837 G N 2.438 111.372 108.800 0.222 0.000 2.168 837 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.197 837 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.197 837 G C 0.065 175.044 174.900 0.131 0.000 0.997 837 G CA -0.663 44.524 45.100 0.145 0.000 0.658 837 G HN 0.603 nan 8.290 nan 0.000 0.513 838 R N -0.339 120.246 120.500 0.141 0.000 2.803 838 R HA 0.626 4.966 4.340 -0.000 0.000 0.276 838 R C -0.342 176.037 176.300 0.133 0.000 0.978 838 R CA -0.802 55.391 56.100 0.154 0.000 0.939 838 R CB 0.928 31.309 30.300 0.135 0.000 1.179 838 R HN 0.266 nan 8.270 nan 0.000 0.472 839 H N -0.204 118.847 119.070 -0.032 0.000 2.547 839 H HA 0.103 4.658 4.556 -0.000 0.000 0.362 839 H C -0.109 175.141 175.328 -0.129 0.000 1.181 839 H CA 0.356 56.316 56.048 -0.147 0.000 1.376 839 H CB 1.134 30.812 29.762 -0.140 0.000 1.488 839 H HN 0.539 nan 8.280 nan 0.000 0.583 840 S N 0.869 116.419 115.700 -0.252 0.000 2.510 840 S HA 0.361 4.831 4.470 -0.000 0.000 0.279 840 S C 1.097 175.594 174.600 -0.171 0.000 1.284 840 S CA -0.047 58.095 58.200 -0.096 0.000 1.059 840 S CB 0.241 63.263 63.200 -0.296 0.000 0.901 840 S HN 1.106 nan 8.310 nan 0.000 0.491 841 G N 2.506 111.098 108.800 -0.347 0.000 2.140 841 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.211 841 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.211 841 G C 0.266 174.757 174.900 -0.682 0.000 1.013 841 G CA 0.038 44.523 45.100 -1.025 0.000 0.705 841 G HN 0.655 nan 8.290 nan 0.000 0.508 842 Q N -0.922 118.726 119.800 -0.254 0.000 2.139 842 Q HA 0.513 4.852 4.340 -0.000 0.000 0.219 842 Q C 1.099 177.185 176.000 0.143 0.000 0.805 842 Q CA 0.559 56.352 55.803 -0.018 0.000 1.024 842 Q CB 1.117 29.861 28.738 0.010 0.000 1.163 842 Q HN 1.043 nan 8.270 nan 0.000 0.485 843 A N 1.436 124.436 122.820 0.300 0.000 2.440 843 A HA 0.146 4.466 4.320 -0.000 0.000 0.251 843 A C 0.152 177.924 177.584 0.313 0.000 1.089 843 A CA -0.204 52.033 52.037 0.334 0.000 0.779 843 A CB 0.120 19.357 19.000 0.396 0.000 1.022 843 A HN 0.240 nan 8.150 nan 0.000 0.492 844 E N 1.739 122.073 120.200 0.223 0.000 2.415 844 E HA 0.332 4.682 4.350 -0.000 0.000 0.260 844 E C 1.065 177.668 176.600 0.005 0.000 1.016 844 E CA 1.013 57.492 56.400 0.132 0.000 0.924 844 E CB -0.169 29.603 29.700 0.119 0.000 0.961 844 E HN 1.550 nan 8.360 nan 0.000 0.459 845 G N 3.732 112.520 108.800 -0.019 0.000 2.182 845 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 845 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 845 G C -0.825 173.942 174.900 -0.222 0.000 1.042 845 G CA 0.418 45.446 45.100 -0.120 0.000 0.775 845 G HN 0.559 nan 8.290 nan 0.000 0.501 846 Y N 0.180 120.327 120.300 -0.254 0.000 2.462 846 Y HA 0.663 5.213 4.550 0.000 0.000 0.346 846 Y C 0.062 175.864 175.900 -0.163 0.000 0.976 846 Y CA -0.690 57.224 58.100 -0.310 0.000 1.044 846 Y CB 2.227 40.418 38.460 -0.448 0.000 1.230 846 Y HN 0.294 nan 8.280 nan 0.000 0.455 847 S N 5.790 121.050 115.700 -0.733 0.000 2.464 847 S HA 0.397 4.867 4.470 -0.000 0.000 0.313 847 S C -1.185 173.200 174.600 -0.357 0.000 1.078 847 S CA -0.272 57.695 58.200 -0.388 0.000 1.096 847 S CB -0.657 62.343 63.200 -0.333 0.000 1.032 847 S HN 0.554 nan 8.310 nan 0.000 0.498 848 Y N 2.228 122.556 120.300 0.047 0.000 2.334 848 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 848 Y C 1.556 177.511 175.900 0.092 0.000 1.308 848 Y CA -0.503 57.711 58.100 0.190 0.000 1.389 848 Y CB 0.665 39.262 38.460 0.229 0.000 1.328 848 Y HN 0.569 nan 8.280 nan 0.000 0.532 849 T N -2.700 112.037 114.554 0.305 0.000 2.909 849 T HA 0.141 4.491 4.350 -0.000 0.000 0.289 849 T C 0.519 175.315 174.700 0.159 0.000 1.005 849 T CA -0.427 61.779 62.100 0.177 0.000 1.084 849 T CB 0.918 69.879 68.868 0.156 0.000 0.975 849 T HN 0.709 nan 8.240 nan 0.000 0.509 850 D N 1.957 122.416 120.400 0.098 0.000 2.311 850 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 850 D C 1.931 178.259 176.300 0.047 0.000 0.972 850 D CA 1.078 55.116 54.000 0.062 0.000 0.887 850 D CB -0.282 40.542 40.800 0.039 0.000 0.915 850 D HN 0.650 nan 8.370 nan 0.000 0.497 851 A N 0.275 123.135 122.820 0.067 0.000 1.968 851 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 851 A C 2.129 179.740 177.584 0.045 0.000 1.169 851 A CA 1.204 53.272 52.037 0.052 0.000 0.638 851 A CB -0.779 18.266 19.000 0.075 0.000 0.812 851 A HN 0.393 nan 8.150 nan 0.000 0.446 852 N N -0.752 118.001 118.700 0.088 0.000 2.415 852 N HA 0.060 4.800 4.740 -0.000 0.000 0.176 852 N C 1.492 176.968 175.510 -0.056 0.000 1.042 852 N CA 0.554 53.647 53.050 0.072 0.000 0.902 852 N CB -0.002 38.623 38.487 0.229 0.000 0.986 852 N HN 0.506 nan 8.380 nan 0.000 0.447 853 I N 0.602 121.138 120.570 -0.058 0.000 2.494 853 I HA -0.089 4.081 4.170 -0.000 0.000 0.250 853 I C 1.946 178.017 176.117 -0.077 0.000 1.112 853 I CA 0.605 61.842 61.300 -0.104 0.000 1.438 853 I CB -0.022 37.936 38.000 -0.069 0.000 1.111 853 I HN -0.053 nan 8.210 nan 0.000 0.431 854 K N 0.911 121.280 120.400 -0.051 0.000 2.283 854 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 854 K C 1.999 178.552 176.600 -0.080 0.000 1.048 854 K CA 0.845 57.100 56.287 -0.052 0.000 0.948 854 K CB 0.019 32.499 32.500 -0.033 0.000 0.742 854 K HN 0.008 nan 8.250 nan 0.000 0.458 855 K N 2.125 122.459 120.400 -0.110 0.000 2.103 855 K HA -0.111 4.208 4.320 -0.000 0.000 0.204 855 K C 0.020 176.501 176.600 -0.199 0.000 1.052 855 K CA 0.860 57.042 56.287 -0.176 0.000 0.945 855 K CB -0.313 32.050 32.500 -0.228 0.000 0.722 855 K HN 0.208 nan 8.250 nan 0.000 0.443 856 N N 0.576 119.172 118.700 -0.173 0.000 2.780 856 N HA -0.180 4.560 4.740 -0.000 0.000 0.296 856 N C -1.291 174.093 175.510 -0.210 0.000 1.074 856 N CA 0.831 53.812 53.050 -0.114 0.000 0.806 856 N CB -1.615 36.889 38.487 0.028 0.000 0.966 856 N HN -0.031 nan 8.380 nan 0.000 0.585 857 V N 1.763 121.352 119.914 -0.541 0.000 2.769 857 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 857 V C 0.753 176.217 176.094 -1.050 0.000 1.061 857 V CA -1.160 60.731 62.300 -0.682 0.000 0.931 857 V CB 1.916 33.416 31.823 -0.537 0.000 1.010 857 V HN 0.512 nan 8.190 nan 0.000 0.433 858 L N 3.534 124.188 121.223 -0.948 0.000 2.418 858 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 858 L C -0.592 176.044 176.870 -0.389 0.000 1.135 858 L CA 0.187 54.612 54.840 -0.692 0.000 0.870 858 L CB 0.279 42.123 42.059 -0.357 0.000 1.154 858 L HN 0.684 nan 8.230 nan 0.000 0.462 859 W N 5.510 126.707 121.300 -0.171 0.000 2.659 859 W HA 0.178 4.837 4.660 -0.001 0.000 0.342 859 W C 0.082 176.643 176.519 0.072 0.000 1.287 859 W CA -0.813 56.461 57.345 -0.118 0.000 1.460 859 W CB 0.127 29.424 29.460 -0.271 0.000 1.503 859 W HN 0.571 nan 8.180 nan 0.000 0.483 860 D N 0.053 120.652 120.400 0.332 0.000 2.392 860 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 860 D C 1.151 177.617 176.300 0.278 0.000 1.013 860 D CA -0.700 53.469 54.000 0.281 0.000 0.993 860 D CB 0.703 41.564 40.800 0.102 0.000 1.219 860 D HN 0.447 nan 8.370 nan 0.000 0.538 861 E N 0.442 120.636 120.200 -0.010 0.000 2.401 861 E HA -0.220 4.129 4.350 -0.000 0.000 0.199 861 E C 0.271 176.681 176.600 -0.316 0.000 1.023 861 E CA 1.025 57.231 56.400 -0.324 0.000 0.859 861 E CB -0.553 28.636 29.700 -0.851 0.000 0.780 861 E HN 0.528 nan 8.360 nan 0.000 0.523 862 N N 1.553 120.202 118.700 -0.085 0.000 2.333 862 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 862 N C 1.394 176.910 175.510 0.010 0.000 1.030 862 N CA 1.038 54.081 53.050 -0.011 0.000 0.867 862 N CB -0.125 38.389 38.487 0.044 0.000 1.027 862 N HN 0.237 nan 8.380 nan 0.000 0.435 863 N N 0.548 119.272 118.700 0.039 0.000 2.515 863 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 863 N C 1.293 176.851 175.510 0.080 0.000 1.109 863 N CA 0.459 53.503 53.050 -0.010 0.000 0.903 863 N CB -0.072 38.424 38.487 0.015 0.000 0.969 863 N HN 0.250 nan 8.380 nan 0.000 0.450 864 M N -0.349 119.361 119.600 0.184 0.000 2.287 864 M HA 0.165 4.645 4.480 -0.000 0.000 0.266 864 M C 2.071 178.421 176.300 0.083 0.000 1.079 864 M CA 0.760 56.167 55.300 0.180 0.000 1.146 864 M CB -0.278 32.404 32.600 0.137 0.000 1.374 864 M HN 0.158 nan 8.290 nan 0.000 0.435 865 S N 0.061 115.777 115.700 0.027 0.000 2.356 865 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 865 S C 1.864 176.485 174.600 0.034 0.000 1.032 865 S CA 1.496 59.718 58.200 0.036 0.000 1.005 865 S CB -0.410 62.819 63.200 0.048 0.000 0.867 865 S HN 0.583 nan 8.310 nan 0.000 0.449 866 E N -0.655 119.528 120.200 -0.028 0.000 2.347 866 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 866 E C 1.458 178.004 176.600 -0.090 0.000 1.008 866 E CA 0.484 56.836 56.400 -0.081 0.000 0.852 866 E CB -0.140 29.465 29.700 -0.159 0.000 0.783 866 E HN 0.777 nan 8.360 nan 0.000 0.505 867 Y N 0.676 120.854 120.300 -0.203 0.000 2.269 867 Y HA 0.019 4.569 4.550 -0.001 0.000 0.294 867 Y C 1.915 177.882 175.900 0.111 0.000 1.120 867 Y CA 0.809 58.899 58.100 -0.018 0.000 1.159 867 Y CB -0.147 38.388 38.460 0.125 0.000 1.024 867 Y HN -0.102 nan 8.280 nan 0.000 0.532 868 L N -0.448 120.802 121.223 0.046 0.000 2.551 868 L HA -0.108 4.232 4.340 -0.000 0.000 0.228 868 L C 1.843 178.824 176.870 0.186 0.000 1.153 868 L CA 1.148 56.046 54.840 0.097 0.000 0.851 868 L CB -0.609 41.512 42.059 0.103 0.000 0.959 868 L HN 0.227 nan 8.230 nan 0.000 0.451 869 T N -0.922 113.683 114.554 0.085 0.000 2.852 869 T HA -0.025 4.325 4.350 -0.000 0.000 0.256 869 T C 0.802 175.509 174.700 0.011 0.000 1.038 869 T CA 0.869 63.000 62.100 0.052 0.000 1.141 869 T CB -0.012 68.882 68.868 0.043 0.000 0.869 869 T HN 0.114 nan 8.240 nan 0.000 0.439 870 N N 0.225 118.940 118.700 0.025 0.000 2.812 870 N HA 0.245 4.985 4.740 -0.000 0.000 0.262 870 N C -2.787 172.759 175.510 0.059 0.000 1.241 870 N CA -1.450 51.610 53.050 0.017 0.000 0.854 870 N CB 1.780 40.287 38.487 0.033 0.000 1.506 870 N HN -0.168 nan 8.380 nan 0.000 0.576 871 P HA -0.000 nan 4.420 nan 0.000 0.217 871 P C 0.323 177.744 177.300 0.202 0.000 1.150 871 P CA 1.276 64.345 63.100 -0.051 0.000 0.832 871 P CB 0.423 32.039 31.700 -0.140 0.000 0.787 872 K N -1.183 119.302 120.400 0.142 0.000 2.458 872 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 872 K C 1.730 178.410 176.600 0.133 0.000 1.024 872 K CA 0.497 56.869 56.287 0.142 0.000 1.108 872 K CB 0.094 32.652 32.500 0.097 0.000 0.846 872 K HN -0.019 nan 8.250 nan 0.000 0.518 873 K N -1.039 119.458 120.400 0.162 0.000 2.367 873 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 873 K C 1.438 178.165 176.600 0.213 0.000 1.132 873 K CA 0.156 56.533 56.287 0.150 0.000 0.941 873 K CB 0.120 32.697 32.500 0.128 0.000 1.052 873 K HN 0.097 nan 8.250 nan 0.000 0.507 874 Y N 0.317 120.716 120.300 0.165 0.000 2.206 874 Y HA 0.228 4.778 4.550 -0.000 0.000 0.292 874 Y C 0.049 176.064 175.900 0.192 0.000 1.123 874 Y CA 0.915 59.134 58.100 0.199 0.000 1.142 874 Y CB 0.586 39.238 38.460 0.320 0.000 1.006 874 Y HN -0.171 nan 8.280 nan 0.000 0.518 875 I N 2.675 123.390 120.570 0.242 0.000 2.502 875 I HA 0.291 4.460 4.170 -0.000 0.000 0.276 875 I C -2.670 173.541 176.117 0.158 0.000 1.057 875 I CA -2.130 59.244 61.300 0.124 0.000 1.163 875 I CB 1.213 39.362 38.000 0.249 0.000 1.288 875 I HN -0.029 nan 8.210 nan 0.000 0.479 876 P HA 0.215 nan 4.420 nan 0.000 0.276 876 P C 0.884 178.233 177.300 0.082 0.000 1.235 876 P CA 0.441 63.592 63.100 0.084 0.000 0.772 876 P CB 1.021 32.752 31.700 0.052 0.000 0.871 877 G N 1.387 110.242 108.800 0.093 0.000 2.179 877 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 877 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 877 G C 0.473 175.444 174.900 0.119 0.000 0.990 877 G CA 0.047 45.201 45.100 0.089 0.000 0.646 877 G HN 0.732 nan 8.290 nan 0.000 0.517 878 T N 0.842 115.491 114.554 0.159 0.000 2.930 878 T HA 0.422 4.771 4.350 -0.000 0.000 0.306 878 T C 1.700 176.505 174.700 0.176 0.000 1.045 878 T CA 0.934 63.158 62.100 0.206 0.000 1.134 878 T CB 0.512 69.560 68.868 0.300 0.000 0.961 878 T HN 0.578 nan 8.240 nan 0.000 0.545 879 K N 4.003 124.510 120.400 0.179 0.000 2.458 879 K HA 0.152 4.471 4.320 -0.000 0.000 0.194 879 K C 0.822 177.508 176.600 0.143 0.000 1.024 879 K CA -0.106 56.266 56.287 0.141 0.000 1.108 879 K CB -0.139 32.434 32.500 0.121 0.000 0.846 879 K HN 0.546 nan 8.250 nan 0.000 0.518 880 M N 2.521 122.229 119.600 0.181 0.000 2.429 880 M HA 0.125 4.605 4.480 -0.000 0.000 0.334 880 M C -0.560 175.842 176.300 0.169 0.000 1.560 880 M CA 0.026 55.433 55.300 0.177 0.000 1.291 880 M CB 0.473 33.206 32.600 0.223 0.000 1.754 880 M HN 0.253 nan 8.290 nan 0.000 0.456 881 A N 7.810 130.716 122.820 0.143 0.000 2.807 881 A HA 0.262 4.582 4.320 -0.000 0.000 0.307 881 A C -1.197 176.513 177.584 0.210 0.000 1.532 881 A CA -0.381 51.734 52.037 0.130 0.000 1.215 881 A CB -0.295 18.754 19.000 0.083 0.000 1.127 881 A HN 0.951 nan 8.150 nan 0.000 0.543 882 W N 3.112 124.394 121.300 -0.031 0.000 3.042 882 W HA 0.422 5.082 4.660 -0.000 0.000 0.337 882 W C 0.280 176.764 176.519 -0.057 0.000 1.086 882 W CA -0.337 56.976 57.345 -0.053 0.000 1.236 882 W CB 1.651 31.066 29.460 -0.075 0.000 1.381 882 W HN 0.551 nan 8.180 nan 0.000 0.472 883 G N 2.576 110.989 108.800 -0.645 0.000 2.433 883 G HA2 0.293 4.253 3.960 -0.000 0.000 0.216 883 G HA3 0.293 4.253 3.960 -0.000 0.000 0.216 883 G C 0.558 175.008 174.900 -0.751 0.000 1.186 883 G CA 1.021 45.757 45.100 -0.605 0.000 0.779 883 G HN 1.313 nan 8.290 nan 0.000 0.543 884 G N -1.779 106.187 108.800 -1.390 0.000 2.379 884 G HA2 0.263 4.223 3.960 -0.000 0.000 0.609 884 G HA3 0.263 4.223 3.960 -0.000 0.000 0.609 884 G C -1.544 173.082 174.900 -0.457 0.000 1.484 884 G CA -0.776 43.871 45.100 -0.754 0.000 0.921 884 G HN 0.577 nan 8.290 nan 0.000 0.658 885 L N 1.796 123.014 121.223 -0.008 0.000 2.288 885 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 885 L C 1.479 178.370 176.870 0.034 0.000 1.072 885 L CA -0.576 54.322 54.840 0.097 0.000 0.862 885 L CB 0.946 43.173 42.059 0.280 0.000 1.245 885 L HN 0.563 nan 8.230 nan 0.000 0.432 886 K N 2.041 122.428 120.400 -0.021 0.000 2.418 886 K HA 0.091 4.411 4.320 -0.000 0.000 0.195 886 K C 0.191 176.798 176.600 0.011 0.000 1.035 886 K CA 0.253 56.532 56.287 -0.014 0.000 1.003 886 K CB 0.135 32.610 32.500 -0.043 0.000 0.793 886 K HN 0.368 nan 8.250 nan 0.000 0.494 887 K N 1.397 121.812 120.400 0.025 0.000 2.183 887 K HA 0.090 4.410 4.320 -0.000 0.000 0.274 887 K C 0.981 177.614 176.600 0.055 0.000 1.009 887 K CA -0.183 56.124 56.287 0.034 0.000 0.888 887 K CB 1.796 34.314 32.500 0.029 0.000 1.078 887 K HN -0.022 nan 8.250 nan 0.000 0.459 888 E N 3.363 123.594 120.200 0.052 0.000 2.058 888 E HA -0.274 4.075 4.350 -0.000 0.000 0.194 888 E C 1.484 178.129 176.600 0.076 0.000 0.997 888 E CA 1.545 57.985 56.400 0.067 0.000 0.801 888 E CB 0.238 29.968 29.700 0.050 0.000 0.746 888 E HN 0.468 nan 8.360 nan 0.000 0.450 889 K N 0.143 120.575 120.400 0.054 0.000 2.057 889 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 889 K C 1.407 178.050 176.600 0.072 0.000 1.049 889 K CA 1.801 58.118 56.287 0.050 0.000 0.931 889 K CB 0.027 32.546 32.500 0.031 0.000 0.714 889 K HN 0.122 nan 8.250 nan 0.000 0.440 890 D N -0.032 120.413 120.400 0.075 0.000 2.317 890 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 890 D C 1.863 178.237 176.300 0.123 0.000 0.966 890 D CA 0.616 54.670 54.000 0.090 0.000 0.876 890 D CB 0.115 40.963 40.800 0.079 0.000 0.927 890 D HN 0.230 nan 8.370 nan 0.000 0.519 891 R N 0.333 120.913 120.500 0.132 0.000 2.066 891 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 891 R C 1.788 178.211 176.300 0.205 0.000 1.122 891 R CA 0.478 56.672 56.100 0.157 0.000 0.974 891 R CB 0.000 30.389 30.300 0.148 0.000 0.871 891 R HN 0.082 nan 8.270 nan 0.000 0.435 892 N N 1.102 119.942 118.700 0.233 0.000 2.120 892 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 892 N C 1.214 176.884 175.510 0.266 0.000 1.024 892 N CA 1.323 54.570 53.050 0.328 0.000 0.852 892 N CB -0.331 38.246 38.487 0.150 0.000 1.003 892 N HN 0.192 nan 8.380 nan 0.000 0.424 893 D N 0.638 121.138 120.400 0.167 0.000 2.117 893 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 893 D C 2.083 178.488 176.300 0.174 0.000 0.982 893 D CA 0.423 54.506 54.000 0.138 0.000 0.828 893 D CB -0.232 40.623 40.800 0.093 0.000 0.967 893 D HN 0.137 nan 8.370 nan 0.000 0.464 894 L N 0.937 122.270 121.223 0.183 0.000 2.056 894 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 894 L C 2.204 179.212 176.870 0.229 0.000 1.078 894 L CA 1.071 56.041 54.840 0.217 0.000 0.749 894 L CB -0.221 41.952 42.059 0.189 0.000 0.901 894 L HN -0.033 nan 8.230 nan 0.000 0.433 895 I N -1.125 119.556 120.570 0.186 0.000 2.286 895 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 895 I C 2.065 178.233 176.117 0.084 0.000 1.115 895 I CA 1.551 62.917 61.300 0.109 0.000 1.392 895 I CB -1.052 36.898 38.000 -0.082 0.000 1.065 895 I HN 0.281 nan 8.210 nan 0.000 0.418 896 T N -0.043 114.621 114.554 0.183 0.000 2.915 896 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 896 T C 1.702 176.461 174.700 0.099 0.000 1.071 896 T CA 1.183 63.369 62.100 0.142 0.000 1.132 896 T CB -0.323 68.641 68.868 0.159 0.000 0.878 896 T HN 0.425 nan 8.240 nan 0.000 0.479 897 Y N 0.786 121.096 120.300 0.018 0.000 2.231 897 Y HA 0.156 4.706 4.550 -0.001 0.000 0.294 897 Y C 1.939 177.799 175.900 -0.066 0.000 1.120 897 Y CA 0.494 58.579 58.100 -0.025 0.000 1.141 897 Y CB -0.204 38.246 38.460 -0.016 0.000 1.022 897 Y HN 0.012 nan 8.280 nan 0.000 0.523 898 L N 0.935 122.086 121.223 -0.120 0.000 2.362 898 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 898 L C 1.918 178.774 176.870 -0.023 0.000 1.134 898 L CA 1.363 56.108 54.840 -0.159 0.000 0.807 898 L CB -0.565 41.542 42.059 0.081 0.000 0.927 898 L HN 0.065 nan 8.230 nan 0.000 0.447 899 K N -0.441 119.895 120.400 -0.107 0.000 2.116 899 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 899 K C 2.062 178.548 176.600 -0.191 0.000 1.052 899 K CA 1.006 57.152 56.287 -0.235 0.000 0.952 899 K CB 0.005 32.327 32.500 -0.297 0.000 0.729 899 K HN 0.269 nan 8.250 nan 0.000 0.446 900 K N -0.208 120.066 120.400 -0.210 0.000 2.262 900 K HA 0.107 4.426 4.320 -0.000 0.000 0.200 900 K C 1.719 178.155 176.600 -0.273 0.000 1.049 900 K CA 0.643 56.811 56.287 -0.197 0.000 0.979 900 K CB 0.223 32.639 32.500 -0.140 0.000 0.773 900 K HN 0.017 nan 8.250 nan 0.000 0.474 901 A N -0.027 122.514 122.820 -0.464 0.000 1.975 901 A HA -0.006 4.313 4.320 -0.000 0.000 0.215 901 A C 1.358 178.718 177.584 -0.373 0.000 1.170 901 A CA 0.587 52.309 52.037 -0.525 0.000 0.656 901 A CB -0.051 18.329 19.000 -1.033 0.000 0.821 901 A HN 0.384 nan 8.150 nan 0.000 0.449 902 C N 1.074 120.141 119.300 -0.389 0.000 2.352 902 C HA 0.381 4.841 4.460 -0.000 0.000 0.321 902 C C 0.701 175.359 174.990 -0.553 0.000 1.407 902 C CA -0.888 57.816 59.018 -0.525 0.000 1.783 902 C CB -1.986 25.534 27.740 -0.366 0.000 2.698 902 C HN 0.557 nan 8.230 nan 0.000 0.555 903 E N 0.000 119.959 120.200 -0.401 0.000 2.725 903 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 903 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 903 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 903 E HN 0.000 nan 8.360 nan 0.000 0.440